GENERAL INFO
| Title: | /main_benchmark/dataset_preparation/minima_from_irc reaction-1-minim_B |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472374 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Maiti, Shoubhik |
| Formula: | C24H37N3Sc |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C16 | 1.462097 |
| N1 | C20 | 1.474216 |
| N1 | Sc45 | 2.331430 |
| N1 | C7 | 1.443165 |
| N2 | C37 | 1.475010 |
| N2 | C41 | 1.466244 |
| N2 | C28 | 1.448348 |
| N2 | Sc45 | 2.400927 |
| C3 | C6 | 1.460060 |
| C3 | H5 | 1.097142 |
| C3 | H4 | 1.096552 |
| C3 | Sc45 | 2.263667 |
| C6 | C7 | 1.426440 |
| C6 | C14 | 1.415906 |
| C7 | C8 | 1.403736 |
| C8 | H9 | 1.090470 |
| C8 | C10 | 1.387095 |
| C10 | H11 | 1.091570 |
| C10 | C12 | 1.401148 |
| C12 | C14 | 1.383910 |
| C12 | H13 | 1.092365 |
| C14 | H15 | 1.092547 |
| C16 | H18 | 1.096466 |
| C16 | H17 | 1.103243 |
| C16 | H19 | 1.096848 |
| C20 | H22 | 1.096748 |
| C20 | H21 | 1.093755 |
| C20 | H23 | 1.102747 |
| C24 | C27 | 1.459857 |
| C24 | H25 | 1.096385 |
| C24 | H26 | 1.097779 |
| C24 | Sc45 | 2.243450 |
| C27 | C28 | 1.424784 |
| C27 | C35 | 1.415928 |
| C28 | C29 | 1.403025 |
| C29 | C31 | 1.385747 |
| C29 | H30 | 1.089743 |
| C31 | C33 | 1.400241 |
| C31 | H32 | 1.091501 |
| C33 | H34 | 1.092502 |
| C33 | C35 | 1.383865 |
| C35 | H36 | 1.093139 |
| C37 | H38 | 1.098182 |
| C37 | H39 | 1.093961 |
| C37 | H40 | 1.102641 |
| C41 | H43 | 1.098881 |
| C41 | H44 | 1.103268 |
| C41 | H42 | 1.092921 |
| Sc45 | N48 | 2.336439 |
| C46 | N48 | 1.479790 |
| C46 | H53 | 1.101095 |
| C46 | H54 | 1.107583 |
| C46 | C47 | 1.518014 |
| C47 | H56 | 1.100620 |
| C47 | C49 | 1.520509 |
| C47 | H55 | 1.102238 |
| N48 | C51 | 1.479939 |
| N48 | C52 | 1.468115 |
| C49 | C50 | 1.520416 |
| C49 | H58 | 1.103584 |
| C49 | H57 | 1.100272 |
| C50 | H60 | 1.100111 |
| C50 | H59 | 1.105288 |
| C50 | C51 | 1.515885 |
| C51 | H62 | 1.107936 |
| C51 | H61 | 1.098601 |
| C52 | H64 | 1.098605 |
| C52 | H63 | 1.099186 |
| C52 | H65 | 1.104550 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1859.29729527 | Eh |
| Nuclear Repulsion | 3424.62322507 | Eh |
| Electronic Energy | -5283.92052034 | Eh |
| One Electron Energy | -9319.00902168 | Eh |
| Two Electron Energy | 4035.08850134 | Eh |
| Potential Energy | -3704.97317178 | Eh |
| Kinetic Energy | 1845.67587651 | Eh |
| Virial Ratio | 2.00738018 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.90195 | 7.01615 | -0.88580 |
| y | -9.42710 | 8.97261 | -0.45449 |
| z | 3.64965 | -3.03031 | 0.61934 |
| μ [Debye] | 2.98030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1859.29729527 | Eh |
| Dispersion correction | -0.09738785 | Eh |
| Final Single Point Energy | -1859.39979899 | Eh |
| Nuclear Repulsion | 3424.62322507 | Eh |
| Zero point vibrational energy | 0.57571668 | Eh |
| Total enthalpy | -1858.79440405 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0444738 | Eh |
| Rotational entropy | 0.01676387 | Eh |
| Translational entropy | 0.02087833 | Eh |
| Final entropy | 0.082116 | Eh |
| Final Gibbs free energy | -1858.87652005 | Eh |
Report data
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